ChemSpider 2D Image | 1-{[4-(Isopropylsulfamoyl)phenoxy]acetyl}-4-piperidinecarboxamide | C17H25N3O5S

1-{[4-(Isopropylsulfamoyl)phenoxy]acetyl}-4-piperidinecarboxamide

  • Molecular FormulaC17H25N3O5S
  • Average mass383.462 Da
  • Monoisotopic mass383.151489 Da
  • ChemSpider ID924889

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-{[4-(Isopropylsulfamoyl)phenoxy]acetyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{[4-(Isopropylsulfamoyl)phenoxy]acetyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{[4-(Isopropylsulfamoyl)phenoxy]acetyl}piperidine-4-carboxamide
1-{2-[4-(Isopropylsulfamoyl)phénoxy]acétyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[2-[4-[[(1-methylethyl)amino]sulfonyl]phenoxy]acetyl]- [ACD/Index Name]
1-(2-{4-[(PROPAN-2-YL)SULFAMOYL]PHENOXY}ACETYL)PIPERIDINE-4-CARBOXAMIDE
1-[2-(4-Isopropylsulfamoyl-phenoxy)-acetyl]-piperidine-4-carboxylic acid amide
1-[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]piperidine-4-carboxamide
1-{[4-(propan-2-ylsulfamoyl)phenoxy]acetyl}piperidine-4-carboxamide
1-{2-[4-(ISOPROPYLSULFAMOYL)PHENOXY]ACETYL}PIPERIDINE-4-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06347669 [DBID]
ZINC00801254 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 653.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.1±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.97
ACD/KOC (pH 5.5): 56.62
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.97
ACD/KOC (pH 7.4): 56.62
Polar Surface Area: 127 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 299.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-013  (Modified Grain method)
    Subcooled liquid VP: 2.07E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  280.5
       log Kow used: -0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26771 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -14.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1172
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1852  (months      )
   Biowin4 (Primary Survey Model) :   3.7825  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1436
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2430
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.76E-008 Pa (2.07E-010 mm Hg)
  Log Koa (Koawin est  ): 14.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  30.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8295 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3673
      Log Koc:  3.565 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.246E+012  hours   (3.853E+011 days)
    Half-Life from Model Lake : 1.009E+014  hours   (4.203E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04e-005       3.96         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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